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| CAS No.: | 1072-83-9 |
|---|---|
| Name: | 2-Acetyl pyrrole |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7NO |
| Molecular Weight: | 109.128 |
| Synonyms: | Ketone,methyl 2-pyrryl (4CI);Ketone, methyl pyrrol-2-yl (6CI,7CI,8CI);(2-Pyrrolyl)ethanone;1-(1H-Pyrrol-2-yl)ethanone;1-(2-Pyrrolyl)-1-ethanone;2-Acetyl-1H-indole;2-Acetyl-1H-pyrrole;2-Acetylpyrrole;2-Pyrrolyl methylketone;Methyl pyrrol-2-yl ketone;NSC 42861;2- acetyl pyrrole; |
| EINECS: | 214-016-2 |
| Density: | 1.099 g/cm3 |
| Melting Point: | 88-93 °C |
| Boiling Point: | 220.9 °C at 760 mmHg |
| Flash Point: | 92.4 °C |
| Solubility: | Soluble in hot water (Soluble in alcohol) |
| Appearance: | white to beige crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-37/38-36/37/38 |
| Safety: | 37/39-26-24/25-36 |
| PSA: | 32.86000 |
| LogP: | 1.21730 |
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Chemistry
Molecular Structure of 2-Acetylpyrrole (CAS NO.1072-83-9):
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IUPAC Name: 1-(1H-Pyrrol-2-yl)ethanone
Molecular Formula: C6H7NO
Molecular Weight: 109.13
XLogP3: 0.9
H-Bond Donor: 1
H-Bond Acceptor: 1
EINECS: 214-016-2
Index of Refraction: 1.53
Molar Refractivity: 30.71 cm3
Molar Volume: 99.2 cm3
Surface Tension: 41.5 dyne/cm
Density: 1.099 g/cm3
Flash Point: 92.4 °C
Enthalpy of Vaporization: 45.74 kJ/mol
Boiling Point: 220.9 °C at 760 mmHg
Vapour Pressure: 0.11 mmHg at 25 °C
Melting Point: 88-93 °C(lit.)
Water Solubility: 1.76E+04 mg/L at 25 °C
Classification Code: Mutation data
Canonical SMILES: CC(=O)C1=CC=CN1
InChI: InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey: IGJQUJNPMOYEJY-UHFFFAOYSA-N
Appearance: white to beige crystalline powder
Product Categories: Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; API intermediates; Benzenes;Flavor
Uses
2-Acetylpyrrole (CAS NO.1072-83-9) is used as an ingredient in fragrance.
Safety Profile
Safety Information of 2-Acetylpyrrole (CAS NO.1072-83-9):
Hazard Codes: 
Xn,
Xi
Risk Statements: 22-37/38-36/37/38
R22:Harmful if swallowed.
R37/38:Irritating to respiratory system and skin.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 37/39-26-24/25-36
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: OB5970000
Hazard Note: Harmful
When heated to decomposition emits toxic fumes of NOx.
Specification
2-Acetylpyrrole (CAS NO.1072-83-9), its Synonyms are 1-(1H-Pyrrol-2-yl)ethanone ; 1-(2-Pyrrolyl)-1-ethanone ; 2-Acetyl-1H-pyrrole ; 2-Pyrrolyl methyl ketone ; 2-Pyrrolylethanone ; Ethanone, 1-(1H-pyrrol-2-yl)- ; Ketone, methyl pyrrol-2-yl ; Methyl pyrrol-2-yl ketone .